(Z)-2-(azepan-1-yl)-N'-hydroxyethenimidamide

• ChemBase ID: 117702
• Molecular Formular: C8H17N3O
• Molecular Mass: 171.24008
• Monoisotopic Mass: 171.13716218
• SMILES: C(=N\O)(/CN1CCCCCC1)\N
• Canonical SMILES: O/N=C(/CN1CCCCCC1)\N
• InChI: InChI=1S/C8H17N3O/c9-8(10-12)7-11-5-3-1-2-4-6-11/h12H,1-7H2,(H2,9,10)
• InChIKey: FMLZDRMKPOUTQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-(azepan-1-yl)-N'-hydroxyethenimidamide
• IUPAC Traditional name: (Z)-2-(azepan-1-yl)-N'-hydroxyethenimidamide
• Synonyms: (1Z)-2-azepan-1-yl-N'-hydroxyethanimidamide; 2-(azepan-1-yl)-N'-hydroxyethanimidamide

Database IDs

• CAS Number: 98487-54-8
• MDL Number: MFCD09043737
• PubChem SID: 162089844
• PubChem CID: 16771442

CALCULATED PROPERTIES

• Acid pKa: 11.270674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.182315
• LogD (pH = 7.4): -1.9550588
• Log P: 0.03028324
• Molar Refractivity: 48.5817 cm^3
• Polarizability: 18.821404 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Partition Coefficient: 0.97
• Hydrophobicity(logP): 1.422

Product Information

• Purity: 95%; 95+%